ethyl 3-[(2-fluorophenyl)methyl]-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine-3-carboxylate

• ChemBase ID: 526226
• Molecular Formular: C23H25FN4O3
• Molecular Mass: 424.4680032
• Monoisotopic Mass: 424.1910689
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(C(=O)OCC)(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1c(C)nc2n1cccn2)Cc1ccccc1F
• InChI: InChI=1S/C23H25FN4O3/c1-3-31-21(30)23(14-17-8-4-5-9-18(17)24)10-6-12-27(15-23)20(29)19-16(2)26-22-25-11-7-13-28(19)22/h4-5,7-9,11,13H,3,6,10,12,14-15H2,1-2H3
• InChIKey: VINDVLPESFBPLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2-fluorophenyl)methyl]-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(2-fluorophenyl)methyl]-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine-3-carboxylate
• Synonyms: ethyl 3-(2-fluorobenzyl)-1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.165392
• LogD (pH = 7.4): 2.1654665
• Log P: 2.1654675
• Molar Refractivity: 115.2894 cm^3
• Polarizability: 42.928677 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.97
• LOG S: -3.91
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4